GENERAL INFO

Title: 000263145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -730.672911282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0012 -1.9363 0.3845 4.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5397 -97.4703 -104.0199 4.9078 -6.1217 3.5169

JOB |

Energies

Energy Value Units
SCF Done: -730.672920662 Eh
Zero-point correction 0.270549 Eh
Thermal correction to Energy 0.285513 Eh
Thermal correction to Enthalpy 0.286457 Eh
Thermal correction to Gibbs Free Energy 0.227018 Eh
Sum of electronic and zero-point Energies -730.402372 Eh
Sum of electronic and thermal Energies -730.387408 Eh
Sum of electronic and thermal Enthalpies -730.386463 Eh
Sum of electronic and thermal Free Energies -730.445903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0770 -1.8038 0.1742 4.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5296 -97.3841 -103.2204 5.7191 -5.8238 3.7364

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